3-tert-butyl-6-(difluoromethoxy)-1-methylindazole

C13H16F2N2O — CID 58088004

IUPAC3-tert-butyl-6-(difluoromethoxy)-1-methylindazole
SMILESCn1nc(C(C)(C)C)c2ccc(OC(F)F)cc21
InChIInChI=1S/C13H16F2N2O/c1-13(2,3)11-9-6-5-8(18-12(14)15)7-10(9)17(4)16-11/h5-7,12H,1-4H3
InChIKeyORHAOUQJXTUAJW-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.47
Rot. Bonds2

About 3-tert-butyl-6-(difluoromethoxy)-1-methylindazole

3-tert-butyl-6-(difluoromethoxy)-1-methylindazole (PubChem CID 58088004) has the molecular formula C13H16F2N2O and a molecular weight of 254.28 g/mol. Its IUPAC name is 3-tert-butyl-6-(difluoromethoxy)-1-methylindazole.

Molecular Properties

Compound Name3-tert-butyl-6-(difluoromethoxy)-1-methylindazole
PubChem CID58088004
Molecular FormulaC13H16F2N2O
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name3-tert-butyl-6-(difluoromethoxy)-1-methylindazole
SMILESCn1nc(C(C)(C)C)c2ccc(OC(F)F)cc21
InChIInChI=1S/C13H16F2N2O/c1-13(2,3)11-9-6-5-8(18-12(14)15)7-10(9)17(4)16-11/h5-7,12H,1-4H3
InChIKeyORHAOUQJXTUAJW-UHFFFAOYSA-N
XLogP3.47
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-Allyl-6-{[3-(4-bromophenyl)-1-methyl-1H-indazol-6-yl]oxy}-N-methyl-1-hexanamine
CID 445989
(2e)-N-Allyl-4-((3-(4-Bromophenyl)-5-Fluoro-1-Methyl-1h-Indazol-6-Yl)Oxy)-N-Methyl-2-Buten-1-Amine
CID 445990
(S)-2-(6-methoxyindazol-1-yl)-1-methylethylamine
CID 11708275
Allyl-[6-(1,3-dimethyl-1H-indazol-6-yloxy)-hexyl]-methyl-amine
CID 44306372
1-allyl-3-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-1H-indazole
CID 11660520
3-Methoxy-2-propan-2-ylindazole
CID 11600822
4-(4-Methoxy-phenyl)-7-trifluoromethyl-1,2-dihydro-3,9,9a-triaza-fluorene 9-oxide
CID 24979617
4-(4-Chloro-phenyl)-7-methoxy-1,2-dihydro-3,9,9a-triaza-fluorene
CID 25102508
7-Methoxy-4-p-tolyl-1,2-dihydro-3,9,9a-triaza-fluorene 9-oxide
CID 25102643
4-(4-Methoxy-phenyl)-1,2-dihydro-3,9,9a-triaza-fluorene
CID 25161741
2-Butyl-3-ethoxyindazole
CID 71729143
3-Ethoxy-2-propan-2-ylindazole
CID 118717004

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-(difluoromethoxy)-1-methylindazole?
The IUPAC name of 3-tert-butyl-6-(difluoromethoxy)-1-methylindazole (CID 58088004) is 3-tert-butyl-6-(difluoromethoxy)-1-methylindazole.
What is the SMILES notation for 3-tert-butyl-6-(difluoromethoxy)-1-methylindazole?
The canonical SMILES for 3-tert-butyl-6-(difluoromethoxy)-1-methylindazole is Cn1nc(C(C)(C)C)c2ccc(OC(F)F)cc21.
What is the InChIKey of 3-tert-butyl-6-(difluoromethoxy)-1-methylindazole?
The InChIKey is ORHAOUQJXTUAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O/c1-13(2,3)11-9-6-5-8(18-12(14)15)7-10(9)17(4)16-11/h5-7,12H,1-4H3.
What are the key properties of 3-tert-butyl-6-(difluoromethoxy)-1-methylindazole?
3-tert-butyl-6-(difluoromethoxy)-1-methylindazole has a molecular weight of 254.28 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-(difluoromethoxy)-1-methylindazole is sourced from PubChem (CID 58088004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).